phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate

C23H19ClO5 — CID 5034829

IUPACphenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)c2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C23H19ClO5/c1-27-22-19(24)12-18(13-21(22)28-14-16-8-4-2-5-9-16)23(26)29-15-20(25)17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
InChIKeyYAHFYYICNAMHLQ-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.97
Rot. Bonds8

About phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate

phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate (PubChem CID 5034829) has the molecular formula C23H19ClO5 and a molecular weight of 410.85 g/mol. Its IUPAC name is phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
PubChem CID5034829
Molecular FormulaC23H19ClO5
Molecular Weight410.85 g/mol
Exact Mass410.09
IUPAC Namephenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)c2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C23H19ClO5/c1-27-22-19(24)12-18(13-21(22)28-14-16-8-4-2-5-9-16)23(26)29-15-20(25)17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
InChIKeyYAHFYYICNAMHLQ-UHFFFAOYSA-N
XLogP4.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 4537628
[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
CID 126372017
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
phenacyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2454304
3-chloro-4-methoxy-N-(2-methoxyphenyl)-5-phenylmethoxybenzamide
CID 1008068
phenacyl 2-phenylmethoxybenzoate
CID 2565163
3-chloro-4-methoxy-N-naphthalen-1-yl-5-phenylmethoxybenzamide
CID 4275970
[2-[benzyl(methyl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125437
[2-(4-methoxyphenyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2358793
3-chloro-N-(3-iodophenyl)-4-methoxy-5-phenylmethoxybenzamide
CID 5017519
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125757

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
The IUPAC name of phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate (CID 5034829) is phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate.
What is the SMILES notation for phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
The canonical SMILES for phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate is COc1c(Cl)cc(C(=O)OCC(=O)c2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
The InChIKey is YAHFYYICNAMHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO5/c1-27-22-19(24)12-18(13-21(22)28-14-16-8-4-2-5-9-16)23(26)29-15-20(25)17-10-6-3-7-11-17/h2-13H,14-15H2,1H3.
What are the key properties of phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate has a molecular weight of 410.85 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate is sourced from PubChem (CID 5034829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).